May 18, 2012

Just a couple of days ago I wrote about the upcoming MolPort screening compound sourcing portal and what to expect from it in general. This time I will reveal some details on uploading the compound list and compound sourcing preferences or filters.

Uploading compounds

Initially, we will be accepting the compound list as an SD file (*.sdf) or text file with MolPort IDs or smiles SMILES. If in the quote or documentation you need to have your compound reference number (such as your internal database ID), add a column named “ID”. Otherwise we will use a compound sequence number in the file.

Before uploading the file, you will need to specify your sourcing preferences.

Sourcing preferences

Here is a screenshot of the form where a new request is started:

Quantity

How much of each compound you need? It happens that you may want to buy 10mg, but no supplier has more than 7mg available. What should happen? Do you still want the 7mg or you don’t care for getting only part of what you need? We will give you the option to tell us exactly what to dowhen full quantity is not available.If you would prefer to order in micromoles, this option will be available, but later. First, we want to get the compound selection workflow right.

Lead time

Having experienced myself the frustration of happily ordering a compound only to find out that it is actually no longer available or can be delivered in two months, we have given you the option to choose the maximum time within which compounds should be delivered.

Price

You don’t want to buy expensive compounds? What is your limit: 200, 100, 50 dollars per compound? Just set the maximum acceptable price and we will filter them out accordingly.

Stereochemistry

Initially there will be three options to match the stereochemistry:

exactly the isomer you requested;

the exact isomer or a racemic mixture or

any available isomer.

I must add that options 2 and 3 will look for the most practical purchase option among matching compounds. For example, if you chose option 2 and the exact isomer costs USD 150 but the racemic mixture USD 25, you will get the racemic mixture.

Salts

Salt information will be ignored. In the delivery documentation we will tell the salt form of each compound (if any) and the effective molecular weight (compound + salt).

Format

You can order any format you need as long as it is standard supplier vials. Option to order plated compounds will come later.

May 16, 2012

A year ago I wrote that for your chemical sourcing to be as reliable and practical as possible, it is essential to have an up-to-date compound database. Monthly or even quarterly catalog updates sound reliable enough to most computational chemists. But that is just because historically computational chemists were lucky to have an annual update that was not “polluted” with made-to-order compounds.

Ever needed 10 mg of compounds but were told that only 7 are available, or maybe just 4!? If you know the available amount of the compound for each supplier, you can pick the one that has enough in the warehouse. What if it is 10 dollars more expensive!? It is the only available purchase option!

Two factors contribute to reliable ordering:

Information is updated frequently;

Warehouse inventory is known.

After a year’s work, among other things, we have negotiated daily warehouse inventory synchronization with four suppliers (ChemDiv, Enamine, Life Chemicals, Specs: 3.0 million unique compounds), and a bit less frequent updates with another 6 suppliers: (AnalytiCon, Key Organics, InterBioScreen, Mir Biotech, Princeton BioMolecular Research, Vitas-M Laboratory: an additional 1.1 million compounds).

MolPort available compound database summary

Quick Order products can be orders online at www.molport.com without getting a quote from MolPort first.

What does it mean to you, the buyer? Buying one of any of the 3.0 million compounds that we update daily is nearly guaranteed it will be in delivered. An additional 1.1 million compounds can be bought nearly as reliably as their warehouse inventory is known too. So if you come to MolPort for screening compound sourcing, we will give you a quick, reliable and simple quote out of 4.1 million compounds. Just place an order and wait for the delivery. A quote covering 18 screening compouns suppliers and 4.9 million compounds is almost as easy, but it takes 1 to 2 business days to prepare it (we confirm compound availability). Of course, we will still do a comprehensive search of our database of 9.7 million compounds offline, if you will request.

And you can get this information not only at the ordering time, but at any stage of your virtual screening project by using our compound availability webservices. Now it works with InChI keys as well.

May 8, 2012

The new online shop is now up and running, but work doesn’t
end there. Our next big improvement coming your way will be especially
interesting for computational chemists. We are making a screening compound online sourcing tool. You can already order
screening compounds via MolPort the old
way, but wouldn’t it be nice to be able to have a shopping cart big enough
for purchases like long lists of screening compounds where you can easilly
overesee what’s in it!?

Let me give you a first look into what’s coming. Before you
continue, however, let me tell that we are also looking for volunteers
that would like to test it and help us make the user interface intuitive and
easy to use. You can register here to participate by marking the I want to use the screening compound
sourcing tool box in the registration page.

Step 1: Let MolPort
know what you are looking for

To use this service, you need to be a registered MolPort
user. When you log in to your first page you will be able to see all requests
you have made. To start a new request you will have toupload an SDF file or Text,
CSV or Excel tables with SMILES strings or database IDs (MolPort, ZINC,
PubChem, etc.) and specify order details (required quantity, lead time,
stereochemistry, format, etc.).

If your order is large, it may take few minutes for our
sourcing engine to do its magic and to fill your shopping cart. There will be
no need to wait around. While we process the file you can review other requests
or simply close your session and return
later to see the calculated results (we will send you an email notification
when it is done).

Step 2: Check out
your order summary and play with delivery options

This is the really interesting part. Once the sourcing
engine will finish it’s job, you will see right there on your screen how many
compounds are availabe and how many are not. The screening automaton, as we
call it, will also calculat the final price for you. And not just one final
price. In addition to the one that’s optimized MolPort style – the MolPort
recommended, you can also see how the prices
and delivery times look sorted by
lowest price or smallest number of suppliers. As time goes on there will be
more and more options for customizing your final offer, but more on that you
will be able to read in another post.

Step 3: Confirm order
and pay

As usual, once you have decided on which calculated option
to choose, a simple check out process will set things into motion to deliver
your compounds to you.

And that is really all about. No more need to email
suppliers or MolPort. In one short session you will be able to go from your
original compound list to a finished order.

Liked what you saw? Of
course, nothing is written in stone yet so if you are interested in being among
the first to test drive the new tool
and help us make it exactly what you want it to be, come register hereby marking the I want
to use the screening compound sourcing tool box and
participate.

Disqus

WELCOME!

MolPort owns and operates a trading platform which sells research and development chemical compounds. The company offers screening compound sourcing, sample reformatting, package consolidation, and customs clearance services. It caters to research scientists and was created in effort to help the scientific community speed up drug discovery. MolPort was founded in 2006 and is headquartered in Riga, Latvia. Read more about us and our customer feedback